4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid

C6H8N2O3 — CID 102152170

IUPAC4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC2CNCC12
InChIInChI=1S/C6H8N2O3/c9-6(10)5-3-1-7-2-4(3)11-8-5/h3-4,7H,1-2H2,(H,9,10)
InChIKeySJFKEUIEXKCMQN-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.95
Rot. Bonds1

About 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid

4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid (PubChem CID 102152170) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
PubChem CID102152170
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC2CNCC12
InChIInChI=1S/C6H8N2O3/c9-6(10)5-3-1-7-2-4(3)11-8-5/h3-4,7H,1-2H2,(H,9,10)
InChIKeySJFKEUIEXKCMQN-UHFFFAOYSA-N
XLogP-0.95
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?
The IUPAC name of 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid (CID 102152170) is 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid.
What is the SMILES notation for 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?
The canonical SMILES for 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid is O=C(O)C1=NOC2CNCC12.
What is the InChIKey of 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?
The InChIKey is SJFKEUIEXKCMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c9-6(10)5-3-1-7-2-4(3)11-8-5/h3-4,7H,1-2H2,(H,9,10).
What are the key properties of 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid?
4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid has a molecular weight of 156.14 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid is sourced from PubChem (CID 102152170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).